1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[(1-aminoisoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide

C27H29N5O5 — CID 18430810

IUPAC1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[(1-aminoisoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)NC(C(=O)N1CCCC1C(=O)NCc1ccc2c(N)nccc2c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H29N5O5/c1-16(33)31-24(19-5-7-22-23(14-19)37-12-11-36-22)27(35)32-10-2-3-21(32)26(34)30-15-17-4-6-20-18(13-17)8-9-29-25(20)28/h4-9,13-14,21,24H,2-3,10-12,15H2,1H3,(H2,28,29)(H,30,34)(H,31,33)
InChIKeyKKFVDUJEUBIDKP-UHFFFAOYSA-N
MW503.56 g/mol
LogP2.07
Rot. Bonds6

About 1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[(1-aminoisoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide

1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[(1-aminoisoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 18430810) has the molecular formula C27H29N5O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is 1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[(1-aminoisoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[(1-aminoisoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID18430810
Molecular FormulaC27H29N5O5
Molecular Weight503.56 g/mol
Exact Mass503.22
IUPAC Name1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[(1-aminoisoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)NC(C(=O)N1CCCC1C(=O)NCc1ccc2c(N)nccc2c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H29N5O5/c1-16(33)31-24(19-5-7-22-23(14-19)37-12-11-36-22)27(35)32-10-2-3-21(32)26(34)30-15-17-4-6-20-18(13-17)8-9-29-25(20)28/h4-9,13-14,21,24H,2-3,10-12,15H2,1H3,(H2,28,29)(H,30,34)(H,31,33)
InChIKeyKKFVDUJEUBIDKP-UHFFFAOYSA-N
XLogP2.07
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[(1-aminoisoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[(1-aminoisoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide (CID 18430810) is 1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[(1-aminoisoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[(1-aminoisoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[(1-aminoisoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide is CC(=O)NC(C(=O)N1CCCC1C(=O)NCc1ccc2c(N)nccc2c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[(1-aminoisoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is KKFVDUJEUBIDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5/c1-16(33)31-24(19-5-7-22-23(14-19)37-12-11-36-22)27(35)32-10-2-3-21(32)26(34)30-15-17-4-6-20-18(13-17)8-9-29-25(20)28/h4-9,13-14,21,24H,2-3,10-12,15H2,1H3,(H2,28,29)(H,30,34)(H,31,33).
What are the key properties of 1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[(1-aminoisoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide?
1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[(1-aminoisoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 503.56 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-acetamido-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-N-[(1-aminoisoquinolin-6-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 18430810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).